5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one

C22H21N3O2S — CID 44577593

IUPAC5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cccnc5)cc43)nc2C1
InChIInChI=1S/C22H21N3O2S/c1-22(2)11-16-20(18(26)12-22)28-21(24-16)25-8-9-27-19-6-5-14(10-17(19)25)15-4-3-7-23-13-15/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeySSYKRJYEFUGKFI-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.89
Rot. Bonds2

About 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one

5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one (PubChem CID 44577593) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one.

Molecular Properties

Compound Name5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one
PubChem CID44577593
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one
SMILESCC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cccnc5)cc43)nc2C1
InChIInChI=1S/C22H21N3O2S/c1-22(2)11-16-20(18(26)12-22)28-21(24-16)25-8-9-27-19-6-5-14(10-17(19)25)15-4-3-7-23-13-15/h3-7,10,13H,8-9,11-12H2,1-2H3
InChIKeySSYKRJYEFUGKFI-UHFFFAOYSA-N
XLogP4.89
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The IUPAC name of 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one (CID 44577593) is 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one.
What is the SMILES notation for 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The canonical SMILES for 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one is CC1(C)CC(=O)c2sc(N3CCOc4ccc(-c5cccnc5)cc43)nc2C1.
What is the InChIKey of 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
The InChIKey is SSYKRJYEFUGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-22(2)11-16-20(18(26)12-22)28-21(24-16)25-8-9-27-19-6-5-14(10-17(19)25)15-4-3-7-23-13-15/h3-7,10,13H,8-9,11-12H2,1-2H3.
What are the key properties of 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one?
5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one has a molecular weight of 391.50 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2-(6-pyridin-3-yl-2,3-dihydro-1,4-benzoxazin-4-yl)-4,6-dihydro-1,3-benzothiazol-7-one is sourced from PubChem (CID 44577593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).